tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate

C42H83NO4S — CID 171608260

IUPACtridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
SMILESCCCCCCCSC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C42H83NO4S/c1-4-7-10-23-30-39-48-42(46)34-27-20-16-14-18-22-29-36-43(37-38-44)35-28-21-17-13-15-19-26-33-41(45)47-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,44H,4-39H2,1-3H3
InChIKeyWZUYPDWMYSOVLQ-UHFFFAOYSA-N
MW698.20 g/mol
LogP12.61
Rot. Bonds39

About tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate

tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate (PubChem CID 171608260) has the molecular formula C42H83NO4S and a molecular weight of 698.20 g/mol. Its IUPAC name is tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate.

Molecular Properties

Compound Nametridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
PubChem CID171608260
Molecular FormulaC42H83NO4S
Molecular Weight698.20 g/mol
Exact Mass697.60
IUPAC Nametridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
SMILESCCCCCCCSC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C42H83NO4S/c1-4-7-10-23-30-39-48-42(46)34-27-20-16-14-18-22-29-36-43(37-38-44)35-28-21-17-13-15-19-26-33-41(45)47-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,44H,4-39H2,1-3H3
InChIKeyWZUYPDWMYSOVLQ-UHFFFAOYSA-N
XLogP12.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.20
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecylsulfanylhexyl)amino]-2-methyloctanoate
CID 176602797
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate?
The IUPAC name of tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate (CID 171608260) is tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate.
What is the SMILES notation for tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate?
The canonical SMILES for tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate is CCCCCCCSC(=O)CCCCCCCCCN(CCO)CCCCCCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate?
The InChIKey is WZUYPDWMYSOVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO4S/c1-4-7-10-23-30-39-48-42(46)34-27-20-16-14-18-22-29-36-43(37-38-44)35-28-21-17-13-15-19-26-33-41(45)47-40(31-24-11-8-5-2)32-25-12-9-6-3/h40,44H,4-39H2,1-3H3.
What are the key properties of tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate?
tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate has a molecular weight of 698.20 g/mol, XLogP of 12.61, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 10-[(10-heptylsulfanyl-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate is sourced from PubChem (CID 171608260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).